VH 101, phenol - ≥98%(HPLC) , CAS No.2306193-99-5

CAS: 2306193-99-5 Cat. No.: V288712 Molecular Weight: 532.63 EC Number: 174-799-0 PubChem CID: 137628614

GRADE & PURITY ≥98%(HPLC)

Synonyms

VHL ligand 3 | E3 ligase Ligand 19 | VH032-cyclopropane-F | (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(2-hydroxy-4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

230

Specifications

Synonyms

VHL ligand 3 | E3 ligase Ligand 19 | VH032-cyclopropane-F | (2S, 4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3, 3-dimethylbutanoyl)-4-hydroxy-N-(2-hydroxy-4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

E3 ligase ligands with terminal hydroxyl groups are integrated and can bind to the target protein ligands. Part of protac R & D is part of the functionalized tool molecule.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O)O
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• InChIKey: OKBLHQUBMCCFKE-LVCYWYKZSA-N
• INCHI: 1S/C26H33FN4O5S/c1-14-20(37-13-29-14)15-5-6-16(19(33)9-15)11-28-22(34)18-10-17(32)12-31(18)23(35)21(25(2,3)4)30-24(36)26(27)7-8-26/h5-6,9,13,17-18,21,32-33H,7-8,10-12H2,1-4H3,(H,28,34)(H,30,36)/t17-,18+,21-/m1/s1
• PubChem CID: 137628614
• Molecular Weight: 532.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Cyclopropanecarboxylic acids and derivatives Benzene and substituted derivatives Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Cyclopropanecarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 532.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 532.216 Da
• Monoisotopic Mass: 532.216 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 882.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1